Structure of PDB 5x20 Chain C Binding Site BS02

Receptor Information

>5x20 Chain C (length=312) Species: 333849 (Enterococcus faecium DO)

MKIAIAGAGAMGSRFGLMLHQSGNEVLLIDGWAEHVQQIKEHGLQANFNG
KEVEAKLPIVLQSEVEKEDQVDLIILFTKAMQLEKMLQDIQSLIKKDTEV
LCLLNGIGHEDIIEKFVPMENIYIGNTMWTAGLEGPGQVKLFGSGSVELQ
NLGDGKEAAAKKLADKLSESGLNAHFSDNIHYSIYRKACVNGTMNGLCTI
LDVNMAELGKTSTAHKMVATIVNEFAKVAAVEKIELDVPEVIAHCESCFD
PETIGLHYPSMYQDLIKNHRLTEIDYINGAISRKGKKYGVATPYCDFLTE
LVHAKEDSLNVK

Ligand information

• Ligand ID: AOT
• InChI: InChI=1S/C8H7NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)
• InChIKey: PQJZHMCWDKOPQG-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)NC(=O)C(=O)O
  CACTVS 3.385: OC(=O)C(=O)Nc1ccccc1
• Formula: C8 H7 N O3
• Name: 2-oxidanylidene-2-phenylazanyl-ethanoic acid
• ChEMBL: CHEMBL3248231
• ZINC: ZINC000001679336
• PDB chain: 5x20 Chain C Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5x20 The ternary complex structure of d-mandelate dehydrogenase with NADH and anilino(oxo)acetate.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): N105 M128 K187 N191 I254 S260
• Binding residue (residue number reindexed from 1): N105 M128 K187 N191 I254 S260
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K187
• Catalytic site (residue number reindexed from 1): K187
• Enzyme Commision number: 1.1.1.169: 2-dehydropantoate 2-reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008677 2-dehydropantoate 2-reductase activity
• GO:0016491 oxidoreductase activity
• GO:0050661 NADP binding

Biological Process

• GO:0015940 pantothenate biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:5x20, PDBe:5x20, PDBj:5x20
• PDBsum: 5x20
• PubMed: 28327357
• UniProt: Q3Y316